PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-2-fluorophenyl]-2,2-dimethyl- (C22H15Cl2F4N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)F)C(=O)O

InChI

InChI=1S/C22H15Cl2F4N5O3S/c1-21(2,19(35)36)8-7-11-3-6-14(17(24)18(11)25)29-16(34)10-37-20-30-31-32-33(20)15-9-12(22(26,27)28)4-5-13(15)23/h3-6,9H,10H2,1-2H3,(H,29,34)(H,35,36)

InChIKey

URSQHGFJWIJAIH-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-2,2-dimethylbut-3-ynoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	576.02818	219.8
[M+Na]+	598.01012	229.7
[M-H]-	574.01362	216.2
[M+NH4]+	593.05472	220.3
[M+K]+	613.98406	221.4
[M+H-H2O]+	558.01816	201.8
[M+HCOO]-	620.01910	211.6
[M+CH3COO]-	634.03475	246.8
[M+Na-2H]-	595.99557	214.0
[M]+	575.02035	216.1
[M]-	575.02145	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.02818

219.8

[M+Na]+

598.01012

229.7

[M-H]-

574.01362

216.2

[M+NH4]+

593.05472

220.3

[M+K]+

613.98406

221.4

[M+H-H2O]+

558.01816

201.8

[M+HCOO]-

620.01910

211.6

[M+CH3COO]-

634.03475

246.8

[M+Na-2H]-

595.99557

214.0

[M]+

575.02035

216.1

[M]-

575.02145

216.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynoic acid, 4-[3-chloro-4-[[[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-2-fluorophenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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